N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide

C16H25N3O3 — CID 70089391

IUPACN-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](C)C(=O)NC1C=CC=NC(C)C1=O
InChIInChI=1S/C16H25N3O3/c1-4-5-6-9-14(20)18-12(3)16(22)19-13-8-7-10-17-11(2)15(13)21/h7-8,10-13H,4-6,9H2,1-3H3,(H,18,20)(H,19,22)/t11?,12-,13?/m0/s1
InChIKeyRCBGVSBZUTXZGJ-CPCZMJQVSA-N
MW307.39 g/mol
LogP1.15
Rot. Bonds7

About N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide

N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide (PubChem CID 70089391) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide
PubChem CID70089391
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC NameN-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](C)C(=O)NC1C=CC=NC(C)C1=O
InChIInChI=1S/C16H25N3O3/c1-4-5-6-9-14(20)18-12(3)16(22)19-13-8-7-10-17-11(2)15(13)21/h7-8,10-13H,4-6,9H2,1-3H3,(H,18,20)(H,19,22)/t11?,12-,13?/m0/s1
InChIKeyRCBGVSBZUTXZGJ-CPCZMJQVSA-N
XLogP1.15
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide?
The IUPAC name of N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide (CID 70089391) is N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide is CCCCCC(=O)N[C@@H](C)C(=O)NC1C=CC=NC(C)C1=O.
What is the InChIKey of N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide?
The InChIKey is RCBGVSBZUTXZGJ-CPCZMJQVSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-5-6-9-14(20)18-12(3)16(22)19-13-8-7-10-17-11(2)15(13)21/h7-8,10-13H,4-6,9H2,1-3H3,(H,18,20)(H,19,22)/t11?,12-,13?/m0/s1.
What are the key properties of N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide?
N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 307.39 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 70089391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).